CID 5275289

2-furancarboxamide, 5-nitro-n-[[4-(4-thiomorpholinyl)phenyl]methyl]-

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
C1CSCCN1C2=CC=C(C=C2)CNC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H17N3O4S/c20-16(14-5-6-15(23-14)19(21)22)17-11-12-1-3-13(4-2-12)18-7-9-24-10-8-18/h1-6H,7-11H2,(H,17,20)
InChIKey
UNYCPMWPQCQVDC-UHFFFAOYSA-N
Compound name
5-nitro-N-[(4-thiomorpholin-4-ylphenyl)methyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

347.09396 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 177.4
[M+Na]+ 370.08318 180.2
[M-H]- 346.08668 185.8
[M+NH4]+ 365.12778 188.0
[M+K]+ 386.05712 173.3
[M+H-H2O]+ 330.09122 173.1
[M+HCOO]- 392.09216 193.4
[M+CH3COO]- 406.10781 203.3
[M+Na-2H]- 368.06863 179.9
[M]+ 347.09341 174.1
[M]- 347.09451 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe